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PUBCHEM-ZINC06071620

 MMsINC code: MMs03524446
Type: Neutral
Formula: C9H10O
SMILES:   O1CC1c1cc(ccc1)C
InChI:   InChI=1/C9H10O/c1-7-3-2-4-8(5-7)9-6-10-9/h2-5,9H,6H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -2.12384  SlogP: 2.16182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0762196  Sterimol/B1: 2.43839  Sterimol/B2: 2.9964  Sterimol/B3: 3.00176
  Sterimol/B4: 5.73074  Sterimol/L: 10.2298 
 
 Surface and Volume Properties
  Accessible surface: 334.732  Positive charged surface: 191.919  Negative charged surface: 142.814  Volume: 147
  Hydrophobic surface: 314.252  Hydrophilic surface: 20.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.